CID 72734301

Beta-pc-m6

Structural Information

Molecular Formula
C27H35NO3
SMILES
C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C
InChI
InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1
InChIKey
FROHWGGMFSFTTA-PEYQONPESA-N
Compound name
(1S,2S,5S,7S,8R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

421.2617 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26898 203.5
[M+Na]+ 444.25092 213.7
[M+NH4]+ 439.29552 215.1
[M+K]+ 460.22486 206.9
[M-H]- 420.25442 206.5
[M+Na-2H]- 442.23637 203.7
[M]+ 421.26115 206.2
[M]- 421.26225 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.